CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39481 (12777)

Formula C₄H₅Cl

MW 88.54

InChIKey YACLQRRMGMJLJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 1.9249

PSA 0

MR 25.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.33105

PM7_Total_Energy_ev -824.73183

PM7_Electronic_Energy_ev -2736.7539

PM7_Dipole_Debye 1.91255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 124.61

PM7_COSMO_Volue_cubic_ang 112.78

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 2.796793642355943

OPENEYE_Name 2-chlorobuta-1,3-diene

SMILES C=CC(=C)Cl

Canonical_SMILES C=CC(=C)Cl

InChI 1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2

InChI_3D 1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2

AuxInfo 1/0/N:1,2,3,4,5/rA:10nCCCCClHHHHH/rB:;d1;d2s3;s4;s1;s1;s2;s2;s3;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2.75,.433,0;2.75,1.299,0;1.25,-.433,0;

Duplicates ChEBI39481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.sdf

Formula	C₄H₅Cl
MW	88.54
InChIKey	YACLQRRMGMJLJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	1.9249
PSA	0
MR	25.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.33105
PM7_Total_Energy_ev	-824.73183
PM7_Electronic_Energy_ev	-2736.7539
PM7_Dipole_Debye	1.91255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	124.61
PM7_COSMO_Volue_cubic_ang	112.78
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	2.796793642355943
OPENEYE_Name	2-chlorobuta-1,3-diene
SMILES	C=CC(=C)Cl
Canonical_SMILES	C=CC(=C)Cl
InChI	1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
InChI_3D	1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
AuxInfo	1/0/N:1,2,3,4,5/rA:10nCCCCClHHHHH/rB:;d1;d2s3;s4;s1;s1;s2;s2;s3;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2.75,.433,0;2.75,1.299,0;1.25,-.433,0;
Duplicates	ChEBI39481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39481.sdf